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Do not recommend conda in docs #288

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Oct 23, 2023
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4 changes: 2 additions & 2 deletions .github/workflows/CI.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -63,8 +63,8 @@ jobs:
- name: Conda Environment Information
shell: bash -l {0}
run: |
conda info
conda list
mamba info
mamba list
mattwthompson marked this conversation as resolved.
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- name: Run Tests
shell: bash -l {0}
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2 changes: 1 addition & 1 deletion CONTRIBUTING.md
Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,7 @@ git clone https://github.com/openforcefield/openff-bespokefit.git
cd openff-bespokefit
mamba env create --file devtools/conda-envs/test-env.yaml --name bespokefit-dev
mamba env update --file devtools/conda-envs/docs-env.yaml --name bespokefit-dev
conda activate bespokefit-dev
mamba activate bespokefit-dev
pip install -e .
```

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3 changes: 1 addition & 2 deletions docs/getting-started/installation.md
Original file line number Diff line number Diff line change
Expand Up @@ -53,8 +53,7 @@ mamba install -c psi4 -c conda-forge -c defaults psi4
[Psi4]: https://psicode.org/

:::{warning}
There is an incompatibility between the AmberTools and Psi4 conda packages on Mac, and it is not possible to
create a working conda environment containing both.
There are some incompatibilities between the AmberTools and Psi4 conda packages on macOS, and it may not be possible to create a working conda environment containing both.
:::

:::{note}
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6 changes: 3 additions & 3 deletions docs/getting-started/quick-start.md
Original file line number Diff line number Diff line change
Expand Up @@ -12,12 +12,12 @@ field parameters trained to accurately capture the important features and phenom
It produces bespoke torsion parameters that have been trained to capture as closely as possible the torsion profiles of
the rotatable bonds in the target molecule, which collectively have a large impact on conformational preferences.

The recommended way to install `openff-bespokefit` is via the `conda` package manager. There are several optional
The recommended way to install `openff-bespokefit` is via the `mamba` package manager. There are several optional
dependencies, and a good starting environment is:

```shell
conda create -n bespokefit -y -c conda-forge mamba python=3.9
conda activate bespokefit
mamba create -n bespokefit -y -c conda-forge mamba python=3.9
mamba activate bespokefit
mamba install -y -c conda-forge openff-bespokefit xtb-python ambertools
```

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2 changes: 1 addition & 1 deletion openff/bespokefit/workflows/bespoke.py
Original file line number Diff line number Diff line change
Expand Up @@ -76,7 +76,7 @@ class BespokeWorkflowFactory(ClassBase):
initial_force_field: str = Field(
"openff_unconstrained-2.0.0.offxml",
description="The name of the unconstrained force field to use as a starting "
"point for optimization. The force field must be conda installed.",
"point for optimization. The force field must be installed with conda/mamba.",
)

optimizer: Union[str, OptimizerSchema] = Field(
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